液态水二维振动光谱的混合Liouville-Wigner空间离散分级运动方程
Discretized hierarchical equations of motion in mixed Liouville--Wigner space for two-dimensional vibrational spectroscopies of liquid water
摘要：
构建了描述分子内和分子间模式的振动运动的散装水系统的模型，从而能够分析其线性和非线性振动光谱，以及振动模式之间的能量转移过程。该模型被描述为一个系统的四个相互作用的非谐振子非线性耦合到各自的热浴。为了对该模型的非马尔可夫和非微扰量子耗散动力学进行严格的数值研究，我们推导了混合Liouville-Wigner空间中的离散分级运动方程（DHEOM-MLWS），其中分子内模式的Liouville空间采用Lagrange-Hermite网格离散，分子间模式的Wigner空间采用Lagrange-Hermite网格离散和Hermite离散.一维红外和拉曼光谱和二维太赫兹-红外-可见光和红外-红外-拉曼光谱的计算证明我们的模型提供的量子耗散描述。
英文摘要：
A model of a bulk water system describing the vibrational motion of intramolecular and intermolecular modes is constructed, enabling analysis of its linear and nonlinear vibrational spectra, as well as the energy transfer processes between the vibrational modes. The model is described as a system of four interacting anharmonic oscillators nonlinearly coupled to their respective heat baths. To perform a rigorous numerical investigation of the non-Markovian and nonperturbative quantum dissipative dynamics of the model, we derive discretized hierarchical equations of motion in mixed Liouville-Wigner space (DHEOM-MLWS), with Lagrange-Hermite mesh discretization being employed in the Liouville space of the intramolecular modes and Lagrange-Hermite mesh discretization and Hermite discretization in the Wigner space of the intermolecular modes. One-dimensional infrared and Raman spectra and two-dimensional terahertz-infrared-visible and infrared-infrared-Raman spectra are computed as demonstrations of the quantum dissipative description provided by our model.
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